Molecule card · MolClass #26864
4240899
4240899: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4240899Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26864
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)CN5C(=O)C3(C(C#N)=C(N)Oc2[nH]nc(c1cccs1)c23)(c4ccccc45)
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]C2(C=COc3[nH]nc(-c4sccc4)c32)c5ccccc15
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 4240899#36564
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.292
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 4240899